ChemSpider 2D Image | (6S)-6-Amino-8-(4-amino-2,5-cyclohexadien-1-yl)-7-methyl-6-(methylamino)-5-oxooctanoic acid | C16H27N3O3

(6S)-6-Amino-8-(4-amino-2,5-cyclohexadien-1-yl)-7-methyl-6-(methylamino)-5-oxooctanoic acid

  • Molecular FormulaC16H27N3O3
  • Average mass309.404 Da
  • Monoisotopic mass309.205231 Da
  • ChemSpider ID132621

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6S)-6-Amino-8-(4-amino-2,5-cyclohexadien-1-yl)-7-methyl-6-(methylamino)-5-oxooctanoic acid [ACD/IUPAC Name]
(6S)-6-Amino-8-(4-amino-2,5-cyclohexadien-1-yl)-7-methyl-6-(methylamino)-5-oxooctansäure [German] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1-octanoic acid, ε,4-diamino-ζ-methyl-ε-(methylamino)-δ-oxo-, (εS)- [ACD/Index Name]
Acide (6S)-6-amino-8-(4-amino-2,5-cyclohexadién-1-yl)-7-méthyl-6-(méthylamino)-5-oxooctanoïque [French] [ACD/IUPAC Name]
96717-69-0 [RN]
Butanoic acid, L-2-amino-4-(4-amino-2,5-cyclohexadien-1-yl)-N-methyl-L-valyl-
Butanoic acid, N-methyl-L-valyl-γ-(4-amino-2,5-cyclohexadien-1-yl)-L-α-amino-
MSD 235S2
N-Methyl-valyl-amiclenomycin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 486.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.4±6.0 kJ/mol
Flash Point: 248.2±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 274.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-012  (Modified Grain method)
    Subcooled liquid VP: 5.45E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1175
       log Kow used: -1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.29  (KowWin est)
  Log Kaw used:  -14.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9573
   Biowin2 (Non-Linear Model)     :   0.6015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4555
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3924
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.27E-007 Pa (5.45E-009 mm Hg)
  Log Koa (Koawin est  ): 13.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13 
       Octanol/air (Koa) model:  7.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.1031 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.953 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.6
      Log Koc:  2.599 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.406E+013  hours   (1.003E+012 days)
    Half-Life from Model Lake : 2.625E+014  hours   (1.094E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39e-007       0.407        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement